Merge pull request #2674 from RosettaCommons/vmullig/spinny_methyls
Allow methyl groups in N-methylated amino acids to spin.
It turns out that this is necessary to relieve clashes.
Tasks:
- [x] Modify N-methylation patch for each case.
- [x] Check whether any code changes are needed.
- [x] Yes -- new chis are not being initialized properly. Fix this.
- [x] Check integration test changes.
- All changes are expected. The `genkic_ramaprepro_sampling` and `simple_cycpep_predict_nmethyl` integration tests both test N-methyl tryptophan, and the trajectory changes result from the N-methyl group being able to pack and minimize, which is exactly what I hoped to see.
- [x] Debug unit test failures.
- Done. These were caused by a very tiny floating-point out-of-range issue, where an arccos was being taken on a value that was -1.0000000000002 (resulting in a NaN). Added a bounds check to correct this.
- [x] Debug additional unit test failure.
- Done. The patch was being applied incorrectly to CYZ. Fixed.
@gbhardwaj